Selenium-Substituted Nonfused Ring Acceptors: Theoretical Insights into Optoelectronic Properties via Noncovalent Interaction Engineering.

IF 2.8 2区 化学 Q3 CHEMISTRY, PHYSICAL
Zhao Liu, Lei Wang, Shubin Lei, Zhifei Sun, Huanhuan Gao, Haiyang Song
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Abstract

Selenium (Se) substitution critically modulates the acceptor electronic structures and optoelectronic properties. This study systematically modifies the high-performance nonfused ring electron acceptor (NFREA) 2BTh-2F through π-bridge S-to-Se substitutions. Using density functional theory (DFT) and time-dependent DFT (TD-DFT), we designed nine novel acceptors (Z1-Z9) and characterized their electronic/optoelectronic properties. Complementary atoms in molecules (AIM) topological analysis and reduced density gradient (RDG) analysis reveal enhanced Se···O noncovalent interactions (NCIs), though molecular planarity remains governed by steric constraints from three-dimensional (3D) side chains. Crucially, Se substitution optimizes the electrostatic potential (ESP) distribution, frontier molecular orbital (FMO) energy levels, and excited-state properties. Z5, a symmetrical Se-substituted derivative of the outer thiophene on the π-bridge, established itself as the most promising NFREA candidate due to its minimum band gap, maximum open-circuit voltage and fill factor, and minimum energy loss. These findings underscore rational substitution strategies for NFREA design and provide critical guidelines for the development of high-performance organic solar cells.

硒取代的非熔合环受体:通过非共价相互作用工程对光电特性的理论见解。
硒(Se)取代对受体的电子结构和光电子性质有重要的调节作用。本研究通过π桥S-to-Se取代对高性能非熔合环电子受体(NFREA) 2BTh-2F进行了系统修饰。利用密度泛函理论(DFT)和时变DFT (TD-DFT),设计了9种新型受体(Z1-Z9),并对其电子/光电特性进行了表征。分子中的互补原子(AIM)拓扑分析和降低密度梯度(RDG)分析显示,Se··O非共价相互作用(NCIs)增强,尽管分子平面度仍然受三维侧链的空间约束。关键是,硒取代优化了静电势(ESP)分布、前沿分子轨道(FMO)能级和激发态性质。Z5是外噻吩在π桥上的对称硒取代衍生物,具有最小带隙、最大开路电压和填充因子、最小能量损失等优点,是最有前途的NFREA候选材料。这些发现强调了NFREA设计的合理替代策略,并为高性能有机太阳能电池的开发提供了重要指导。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
The Journal of Physical Chemistry A
The Journal of Physical Chemistry A 化学-物理:原子、分子和化学物理
CiteScore
5.20
自引率
10.30%
发文量
922
审稿时长
1.3 months
期刊介绍: The Journal of Physical Chemistry A is devoted to reporting new and original experimental and theoretical basic research of interest to physical chemists, biophysical chemists, and chemical physicists.
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